about
Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.Quantum mechanical force fields for condensed phase molecular simulations.Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.Description of non-covalent interactions in SCC-DFTB methods.ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.Atomistic simulations of reactive processes in the gas- and condensed-phase
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Q37688610-22B070B5-5F5D-4BBF-BE38-B44F037ACD87Q38640989-6A089E28-5597-481A-9780-FD816968D3C9Q42579668-5FBC18A4-21CC-4C43-A7A1-EDC957256135Q47124111-1E9DA7F4-4A52-48F1-AEA2-AB73C4F69B25Q48049715-316D3D83-4D36-4915-B7A9-9F21CFABF96EQ49134445-AA826A47-850F-48E3-BE3D-3B9B28122237Q58901084-869F3489-44AF-4AA2-B31A-D343E3A81837
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description
2012 nî lūn-bûn
@nan
2012 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի մարտին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Density-functional expansion methods: Grand challenges
@ast
Density-functional expansion methods: Grand challenges
@en
type
label
Density-functional expansion methods: Grand challenges
@ast
Density-functional expansion methods: Grand challenges
@en
prefLabel
Density-functional expansion methods: Grand challenges
@ast
Density-functional expansion methods: Grand challenges
@en
P2860
P1476
Density-functional expansion methods: Grand challenges
@en
P2093
Timothy J Giese
P2860
P2888
P356
10.1007/S00214-012-1145-7
P407
P577
2012-03-01T00:00:00Z